Chemical Components in the PDB

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MRY : Summary

Code

MRY

One-letter code

X

Molecule name

MESO-ERYTHRITOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S)-butane-1,2,3,4-tetrol
OpenEye OEToolkits 1.5.0 (2R,3S)-butane-1,2,3,4-tetrol

Formula

C4 H10 O4

Formal charge

0

Molecular weight

122.12 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCC(O)C(O)CO
SMILES CACTVS 3.341 OC[CH](O)[CH](O)CO
SMILES OpenEye OEToolkits 1.5.0 C(C(C(CO)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@@H](O)[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]([C@H](CO)O)O)O

IUPAC InChI

InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+

IUPAC InChI key

UNXHWFMMPAWVPI-ZXZARUISSA-N
MRY

wwPDB Information

Atom count

18 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-05-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned